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ENAMINE-ZINC04485364

 MMsINC code: MMs01541679
Type: Tautomer
Formula: C22H25N3O3
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)NC(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C22H25N3O3/c1-15(2)12-17-7-9-18(10-8-17)16(3)23-21(26)14-28-22(27)19-13-25-11-5-4-6-20(25)24-19/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.43763  SlogP: 3.70877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025941  Sterimol/B1: 2.89834  Sterimol/B2: 3.47801  Sterimol/B3: 4.83711
  Sterimol/B4: 4.91981  Sterimol/L: 23.8229 
 
 Surface and Volume Properties
  Accessible surface: 710.467  Positive charged surface: 431.7  Negative charged surface: 278.767  Volume: 375.625
  Hydrophobic surface: 530.174  Hydrophilic surface: 180.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01541678
ENAMINE-ZINC04485364